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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | 0.0145 | 0.0055 | 0.0480 | -0.0001 | 0.0140 | 0.0001 | 0.0001 | 0.0825 | 0.0056 | 0.0006 | 0.0382 |
| MP3=FULL | -0.0183 | 0.0022 | ||||||||||
| MP4=FULL | 0.0052 | 0.0001 | 0.0041 | |||||||||
| Coupled Cluster | CCSD=FULL | 0.0001 | 0.0255 | |||||||||
| CCSD(T)=FULL | 0.0001 | 0.0212 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |